TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.008 | 3.853 eV |
| ▸ | S2 | — | 0.038 | 4.083 eV |
| ▸ | S3 | — | 0.085 | 4.384 eV |
| ▸ | S4 | — | 0.712 | 4.487 eV |
| ▸ | S5 | — | 0.044 | 4.712 eV |
| ▸ | S6 | — | 0.010 | 4.890 eV |
| ▸ | S7 | — | 0.107 | 4.957 eV |
| ▸ | S8 | — | 0.388 | 5.084 eV |
| ▸ | S9 | — | 0.337 | 5.213 eV |
| ▸ | S10 | — | 0.018 | 5.331 eV |
| ▸ | S11 | — | 0.453 | 5.446 eV |
| ▸ | S12 | — | 0.412 | 5.578 eV |
| ▸ | S13 | — | 0.013 | 5.747 eV |
| ▸ | S14 | — | 0.313 | 5.808 eV |
| ▸ | S15 | — | 0.015 | 5.883 eV |
| ▸ | S16 | — | 0.028 | 5.963 eV |
| ▸ | S17 | — | 0.059 | 6.102 eV |
| ▸ | S18 | — | 0.090 | 6.216 eV |
| ▸ | S19 | — | 0.158 | 6.219 eV |
| ▸ | S20 | — | 0.160 | 6.313 eV |
| ▸ | S21 | — | 0.256 | 6.375 eV |
| ▸ | S22 | — | 0.017 | 6.451 eV |
| ▸ | S23 | — | 0.008 | 6.565 eV |
| ▸ | S24 | — | 0.200 | 6.588 eV |
| ▸ | S25 | — | 0.050 | 6.661 eV |
| ▸ | S26 | — | 0.061 | 6.743 eV |
| ▸ | S27 | — | 0.294 | 6.783 eV |
| ▸ | S28 | — | 0.152 | 6.799 eV |
| ▸ | S29 | — | 0.249 | 6.806 eV |
| ▸ | S30 | — | 0.110 | 6.873 eV |
| ▸ | S31 | — | 0.097 | 6.888 eV |
| ▸ | S32 | — | 0.024 | 6.923 eV |
| ▸ | S33 | — | 0.052 | 6.975 eV |
| ▸ | S34 | — | 0.026 | 6.997 eV |
| ▸ | S35 | — | 0.200 | 7.060 eV |
| ▸ | S36 | — | 0.183 | 7.097 eV |
| ▸ | S37 | — | 0.046 | 7.115 eV |
| ▸ | S38 | — | 0.047 | 7.131 eV |
| ▸ | S39 | — | 0.085 | 7.143 eV |
| ▸ | S40 | — | 0.185 | 7.192 eV |
| ▸ | S41 | — | 0.147 | 7.233 eV |
| ▸ | S42 | — | 0.178 | 7.256 eV |
| ▸ | S43 | — | 0.022 | 7.292 eV |
| ▸ | S44 | — | 0.017 | 7.322 eV |
| ▸ | S45 | — | 0.124 | 7.357 eV |
| ▸ | S46 | — | 0.067 | 7.378 eV |
| ▸ | S47 | — | 0.048 | 7.388 eV |
| ▸ | S48 | — | 0.131 | 7.409 eV |
| ▸ | S49 | — | 0.022 | 7.453 eV |
| ▸ | S50 | — | 0.007 | 7.460 eV |
| ▸ | S51 | — | 0.013 | 7.500 eV |
| ▸ | S52 | — | 0.009 | 7.520 eV |
| ▸ | S53 | — | 0.038 | 7.536 eV |
| ▸ | S54 | — | 0.084 | 7.558 eV |
| ▸ | S55 | — | 0.013 | 7.590 eV |
| ▸ | S56 | — | 0.098 | 7.602 eV |
| ▸ | S57 | — | 0.023 | 7.623 eV |
| ▸ | S58 | — | 0.009 | 7.633 eV |
| ▸ | S59 | — | 0.007 | 7.635 eV |
| ▸ | S60 | — | 0.042 | 7.658 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27209.65
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:07:45
Added 2026-09-10 21:17:22
Legacy ID None
System
Full Name Dibenzo[c,g]chrysene
Short Name dibenzo[c,g]chrysene
PubChem CID 185736
Formula C26H16
Mass 328.4 u
Point Group C1
Orientation xy
Aliases
dibenzochrysene
hexacyclo[12.12.0.0^{2,11}.0^{3,8}.0^{15,20}.0^{21,26}]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1656 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix